4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol

C15H16FNO3 — CID 107730910

IUPAC4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
SMILESC[C@@H](NCc1ccc(O)c(O)c1O)c1cccc(F)c1
InChIInChI=1S/C15H16FNO3/c1-9(10-3-2-4-12(16)7-10)17-8-11-5-6-13(18)15(20)14(11)19/h2-7,9,17-20H,8H2,1H3/t9-/m1/s1
InChIKeyJXUKFGNAZPOWMY-SECBINFHSA-N
MW277.30 g/mol
LogP2.79
Rot. Bonds4

About 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol

4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol (PubChem CID 107730910) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
PubChem CID107730910
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
SMILESC[C@@H](NCc1ccc(O)c(O)c1O)c1cccc(F)c1
InChIInChI=1S/C15H16FNO3/c1-9(10-3-2-4-12(16)7-10)17-8-11-5-6-13(18)15(20)14(11)19/h2-7,9,17-20H,8H2,1H3/t9-/m1/s1
InChIKeyJXUKFGNAZPOWMY-SECBINFHSA-N
XLogP2.79
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 103947979
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,3-diol
CID 43205914
2-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methylphenol
CID 103940654
4-[[1-(3-bromophenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953130
2-[[1-(3-fluorophenyl)ethylamino]methyl]-5-methoxyphenol
CID 61262310
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 43182676
4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 107694502
(1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365032
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 115761361
4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol
CID 104663938
N-[(2,3-dichlorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43080559
3-[1-[(2-chloro-4-fluorophenyl)methylamino]ethyl]phenol
CID 103792956

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol (CID 107730910) is 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol is C[C@@H](NCc1ccc(O)c(O)c1O)c1cccc(F)c1.
What is the InChIKey of 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol?
The InChIKey is JXUKFGNAZPOWMY-SECBINFHSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-9(10-3-2-4-12(16)7-10)17-8-11-5-6-13(18)15(20)14(11)19/h2-7,9,17-20H,8H2,1H3/t9-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol?
4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol has a molecular weight of 277.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107730910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).